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13070-27-4 | 2,5-Cyclohexadiene-1,4-dione, 5-bromo-2,3-dimethyl-
CAS No: 13070-27-4 Catalog No: AG000UU5 MDL No:
Product Description
Catalog Number:
AG000UU5
Chemical Name:
2,5-Cyclohexadiene-1,4-dione, 5-bromo-2,3-dimethyl-
CAS Number:
13070-27-4
Molecular Formula:
C8H7BrO2
Molecular Weight:
215.0440
IUPAC Name:
5-bromo-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
InChI:
InChI=1S/C8H7BrO2/c1-4-5(2)8(11)6(9)3-7(4)10/h3H,1-2H3
InChI Key:
MRGMEMSZSWATNG-UHFFFAOYSA-N
SMILES:
O=C1C=C(Br)C(=O)C(=C1C)C
Properties
Complexity:
297
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
213.963g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
215.046g/mol
Monoisotopic Mass:
213.963g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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